GENERAL INFO
| Title: | SP_prod3-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337855 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C4H6N |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.078783 |
| C1 | N2 | 1.140107 |
| N2 | C3 | 1.456499 |
| C3 | H5 | 1.093198 |
| C3 | C7 | 1.505142 |
| C3 | H4 | 1.094295 |
| C7 | H8 | 1.086319 |
| C7 | C9 | 1.330110 |
| C9 | H11 | 1.084493 |
| C9 | H10 | 1.086960 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -210.45776028533743 | Eh |
| Nuclear Repulsion | 150.43534845664811 | Eh |
| Electronic Energy | -360.89310914480700 | Eh |
| One Electron Energy | -572.09278509667240 | Eh |
| Two Electron Energy | 211.19967595186543 | Eh |
| Potential Energy | -419.84609143871160 | Eh |
| Kinetic Energy | 209.38833115337414 | Eh |
| Virial Ratio | 2.00510739603335 | |
| Dispersion correction | -0.001844675 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -210.45776029 | Eh |
| Final Single Point Energy | -210.45960496 | |
| Nuclear Repulsion | 150.43534846 | Eh |
| Dispersion correction | -0.001844675 | Eh |
Report data
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